Compound Detail

CHEMBL3740874

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N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740874
Phase	Preclinical
Structure Type	MOL
InChI Key	IFZLFGIBQMPJFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

3.86

ALogP

HBA

HBD

67.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL232	IC50	7.46	7.46	34.8	1
Alpha-1A adrenergic receptor CHEMBL229	IC50	6.89	6.89	128.0	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	6.02	6.02	957.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	IC50	=	34.76	nM	7.46	Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a...	26643219
Alpha-1A adrenergic receptor	IC50	=	128.0	nM	6.89	Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a...	26643219
Alpha-1D adrenergic receptor	IC50	=	957.2	nM	6.02	Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a...	26643219

PubMed	DOI	Target Context	# Activities
26643219	10.1016/j.bmc.2015.11.020	Unchecked	2
26643219	10.1016/j.bmc.2015.11.020	Alpha-1A adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1B adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine